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CHEMDIV-ZINC03030662

 MMsINC code: MMs00905268
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1cccc(NC(=O)CN2Sc3nc(cc(c3C2=O)C)C)c1C
InChI:   InChI=1/C17H16ClN3O2S/c1-9-7-10(2)19-16-15(9)17(23)21(24-16)8-14(22)20-13-6-4-5-12(18)11(13)3/h4-7H,8H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.4388  SlogP: 3.76186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751383  Sterimol/B1: 2.22714  Sterimol/B2: 3.29613  Sterimol/B3: 5.78276
  Sterimol/B4: 6.26471  Sterimol/L: 18.3592 
 
 Surface and Volume Properties
  Accessible surface: 594.025  Positive charged surface: 313.052  Negative charged surface: 280.972  Volume: 320
  Hydrophobic surface: 511.836  Hydrophilic surface: 82.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.